Yoshimine Sort
978-613-2-25308-8
6132253084
68
2010-08-12
29.00 €
eng
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Please note that the content of this book primarily consists of articles available from Wikipedia or other free sources online. The Yoshimine sort is an algorithm that is used in quantum chemistry to order lists of two electron repulsion integrals. It is implemented in the IBM Alchemy program suite and in the UK R-matrix package for electron and positron scattering by molecules which is based on the early versions of the IBM Alchemy program suite. In quantum chemistry, it is common practice to represent one electron functions in terms of an expansion over a basis set, χi. The most common choice for this basis set is Gaussian orbitals (GTOs) however for linear molecules Slater orbitals (STOs) can be used. The Schrödinger equation, for a system with two or more electrons, includes the Coulomb repulsion operator. In the basis set expansion approach this leads to the requirement to compute two electron repulsion integrals involving four basis functions. Any given basis set may be ordered so that each function can assigned a unique index. So, for any given basis set, each two electron integral can be described by four indices, that is the indices of the four basis functions involved. It is customary to denote these indices as p,q,r and s and the integral as (pq|rs).
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